5-[(2-butylsulfanylacetyl)amino]hexanoic acid

C12H23NO3S — CID 82854542

IUPAC5-[(2-butylsulfanylacetyl)amino]hexanoic acid
SMILESCCCCSCC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-4-8-17-9-11(14)13-10(2)6-5-7-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAWOSGPXIOWGGMW-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.28
Rot. Bonds10

About 5-[(2-butylsulfanylacetyl)amino]hexanoic acid

5-[(2-butylsulfanylacetyl)amino]hexanoic acid (PubChem CID 82854542) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[(2-butylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-butylsulfanylacetyl)amino]hexanoic acid
PubChem CID82854542
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name5-[(2-butylsulfanylacetyl)amino]hexanoic acid
SMILESCCCCSCC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-4-8-17-9-11(14)13-10(2)6-5-7-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAWOSGPXIOWGGMW-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 82009881
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
5-[(2-aminoacetyl)amino]hexanoic acid
CID 82846044
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
3-ethylsulfanyl-N-heptan-2-ylpropanamide
CID 87001996

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of 5-[(2-butylsulfanylacetyl)amino]hexanoic acid (CID 82854542) is 5-[(2-butylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(2-butylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for 5-[(2-butylsulfanylacetyl)amino]hexanoic acid is CCCCSCC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[(2-butylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is AWOSGPXIOWGGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-4-8-17-9-11(14)13-10(2)6-5-7-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(2-butylsulfanylacetyl)amino]hexanoic acid?
5-[(2-butylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 82854542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).